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Published 20 hours ago • verified publisher icon marrink-lab

Contribute PVA OPLS-AA/LigParGen .ff file

Open ricalessandri opened this issue 1 year ago • 1 comments

This is a self-sufficient PVA ff file. Usage example to obtain a 10-mer:

polyply gen_params -f PVA.ff  -name PVA -seq CH3a:1 PVA:10 CH3b:1 -o PVA_n10_oplsLigParGen.itp

This is currently for this discussion.

This PR also brings up a "philosophical" question IMO. Should we try to have a "generic" -CH3 termini for OPLS polymers or should we have multiple custom "-CH3" termini for PS, PVA, PEO, etc. (in which case, how do we name them given that, if one wants to use the library, each block must have a different name)?

ricalessandri avatar May 24 '23 03:05 ricalessandri